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Chemical ID: 5604165
Chemical ID:
5604165
Name [?]:
8-[(6-isopropyl-7-methyl-2-oxo-chromen-4-yl)methyl]-7,7-dioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-9-one
SMILES [?]:
Cc1cc2c(cc1C(C)C)c(cc(=O)o2)CN3C(=O)c4ccccc4S3(=O)=O
InChi [?]:
InChI=1/C21H19NO5S/c1-12(2)16-10-17-14(9-20(23)27-18(17)8-13(16)3)11-22-21(24)15-6-4-5-7-19(15)28(22,25)26/h4-10,12H,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:9,10,1,22,23,21,24,3,12,6,16,8,2,11,20,7,5,4,25,13,18,17,14,19,27,28,15,26/E:(1,2)(25,26)/CRV:28.6/rA:28nCCCCCCCCCCCCCOOCNCOCCCCCCSOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s8;s5;d11;s12;d13;s4s13;s11;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s17s25;d26;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19NO5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9533 |
Area: | 579.847 |
Solvation: | -3.54285 |
Coulombic: | -36.8873 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 397.445 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.82 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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